The 1H-Benzimidazole-6-carboxylicacid, 2-amino- is an organic compound with the formula C8H7N3O2. The IUPAC name of this chemical is 2-amino-3H-benzimidazole-5-carboxylic acid. With the CAS registry number 76391-97-4, it is also named as 2-Imino-2,3-dihydro-1H-benzimidazole-5-carboxylic acid. The product's category is Benzimidazole.
Physical properties about 1H-Benzimidazole-6-carboxylicacid, 2-amino- are: (1)ACD/LogP: 0.53; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 92 Å2; (10)Index of Refraction: 1.819; (11)Molar Refractivity: 47.786 cm3; (12)Molar Volume: 109.905 cm3; (13)Polarizability: 18.944×10-24cm3; (14)Surface Tension: 106.204 dyne/cm; (15)Density: 1.612 g/cm3; (16)Flash Point: 280.641 °C; (17)Enthalpy of Vaporization: 86.099 kJ/mol; (18)Boiling Point: 540.429 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2nc(N)nc2cc1
(2)InChI: InChI=1/C8H7N3O2/c9-8-10-5-2-1-4(7(12)13)3-6(5)11-8/h1-3H,(H,12,13)(H3,9,10,11)
(3)InChIKey: QNBMELTXPLGIMF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H7N3O2/c9-8-10-5-2-1-4(7(12)13)3-6(5)11-8/h1-3H,(H,12,13)(H3,9,10,11)
(5)Std. InChIKey: QNBMELTXPLGIMF-UHFFFAOYSA-N
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